[(3aR,4R,5E,9S,11aS)-9-hydroperoxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID: 162994050
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,5E,9S,11aS)-9-hydroperoxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZKQWDJFVKBUBDS-XKGWBLHKSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.045 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.349 |
| Compound Name | [(3aR,4R,5E,9S,11aS)-9-hydroperoxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2417490000000004 |
| Inchi | InChI=1S/C19H24O6/c1-10(2)18(20)23-15-8-11(3)6-7-14(25-22)12(4)9-16-17(15)13(5)19(21)24-16/h8,14-17,22H,1,4-7,9H2,2-3H3/b11-8+/t14-,15+,16-,17-/m0/s1 |
| Smiles | C/C/1=C\[C@H]([C@H]2[C@H](CC(=C)[C@H](CC1)OO)OC(=O)C2=C)OC(=O)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients